==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 09-AUG-12 4B6C . COMPND 2 MOLECULE: DNA GYRASE SUBUNIT B; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR J.A.TUCKER,P.S.SHIRUDE,P.MADHAVAPEDDI,S.HUSSEIN,R.BASU,S.GHO . 328 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16508.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 28.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 25 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 2 2 2 2 2 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 36 A S 0 0 109 0, 0.0 8,-0.1 0, 0.0 118,-0.0 0.000 360.0 360.0 360.0 129.7 36.7 48.8 74.2 2 37 A T + 0 0 88 4,-0.1 118,-1.0 5,-0.0 119,-0.2 0.163 360.0 82.0-110.2 17.7 37.7 50.4 77.6 3 38 A G S > S- 0 0 40 116,-0.2 4,-2.1 117,-0.1 5,-0.1 -0.203 102.8 -76.5-102.7-164.9 35.7 53.6 77.7 4 39 A E H > S+ 0 0 86 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.869 133.2 54.1 -65.1 -33.8 32.1 54.5 78.6 5 40 A R H > S+ 0 0 207 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.933 111.2 43.3 -62.7 -48.8 31.0 53.0 75.2 6 41 A G H > S+ 0 0 6 2,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.812 112.0 54.4 -65.7 -35.7 32.9 49.7 75.9 7 42 A L H >X S+ 0 0 0 -4,-2.1 3,-0.8 1,-0.2 4,-0.7 0.880 108.9 48.0 -63.1 -44.8 31.5 49.6 79.5 8 43 A H H 3X S+ 0 0 3 -4,-2.1 4,-1.8 1,-0.2 3,-0.3 0.778 100.2 67.6 -70.2 -22.7 27.9 50.0 78.1 9 44 A H H 3X S+ 0 0 89 -4,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.775 91.2 61.8 -66.4 -28.0 28.7 47.2 75.6 10 45 A L H S+ 0 0 26 -4,-0.9 5,-3.0 -3,-0.3 6,-1.4 0.789 110.2 47.5 -65.1 -35.5 14.7 34.2 74.7 22 57 A A H ><5S+ 0 0 0 -4,-0.7 3,-1.8 -3,-0.3 -2,-0.2 0.912 108.1 52.9 -72.7 -45.5 11.9 36.7 74.2 23 58 A M H 3<5S+ 0 0 34 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.1 0.855 109.8 51.2 -54.2 -41.6 12.1 36.8 70.3 24 59 A A T 3<5S- 0 0 0 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.406 120.8-113.6 -79.3 -2.7 11.9 32.9 70.5 25 60 A G T < 5S+ 0 0 28 -3,-1.8 -3,-0.2 2,-0.2 -2,-0.1 0.701 90.3 106.4 75.5 24.0 8.7 33.3 72.7 26 61 A F S - 0 0 14 4,-2.5 3,-0.8 -2,-0.7 116,-0.1 -0.332 22.7-122.5 -82.3 164.8 23.2 48.5 91.5 36 71 A A T 3 S+ 0 0 79 1,-0.2 -1,-0.1 114,-0.1 -2,-0.0 0.586 108.1 66.6 -78.0 -11.0 25.0 50.9 94.0 37 72 A D T 3 S- 0 0 76 2,-0.1 -1,-0.2 1,-0.0 3,-0.1 0.386 120.8 -99.9 -92.6 1.4 27.9 48.4 94.2 38 73 A G S < S+ 0 0 31 -3,-0.8 76,-0.6 1,-0.4 2,-0.2 0.294 87.2 118.5 97.0 -7.5 29.1 48.9 90.6 39 74 A S E - C 0 113A 0 74,-0.2 -4,-2.5 72,-0.0 2,-0.4 -0.502 53.1-144.6 -89.4 159.6 27.3 45.7 89.3 40 75 A V E -BC 34 112A 0 72,-2.1 72,-2.0 -6,-0.2 2,-0.5 -0.990 9.6-157.3-126.4 131.3 24.5 45.3 86.7 41 76 A E E -BC 33 111A 46 -8,-2.7 -8,-2.8 -2,-0.4 2,-0.5 -0.942 6.2-171.5-112.8 126.7 21.9 42.6 87.0 42 77 A V E -BC 32 110A 2 68,-2.7 68,-1.7 -2,-0.5 2,-0.4 -0.968 10.4-176.7-118.1 109.7 20.0 41.3 84.0 43 78 A R E +BC 31 109A 123 -12,-3.3 -12,-3.2 -2,-0.5 2,-0.3 -0.909 6.1 172.2-111.5 136.2 17.0 39.0 84.8 44 79 A D E -BC 30 108A 14 64,-2.5 64,-0.9 -2,-0.4 -14,-0.2 -0.931 35.0-135.0-131.5 161.5 14.8 37.2 82.3 45 80 A D + 0 0 55 -16,-1.0 62,-0.2 -2,-0.3 61,-0.2 -0.213 64.9 126.2-106.2 39.5 12.0 34.5 82.7 46 81 A G S S- 0 0 1 62,-0.1 60,-0.1 -19,-0.1 -18,-0.0 0.392 81.8 -68.9 -73.6-150.1 13.3 32.4 79.7 47 82 A R S S- 0 0 47 59,-0.1 60,-0.2 1,-0.1 -1,-0.0 0.596 75.1-109.7 -80.2 -20.0 14.3 28.7 79.6 48 83 A G - 0 0 4 58,-0.2 60,-0.2 32,-0.1 30,-0.1 0.378 36.9 -80.0 89.0 133.9 17.4 29.1 81.9 49 84 A I - 0 0 30 58,-0.2 58,-0.1 1,-0.1 10,-0.0 -0.508 63.2 -97.4 -60.5 126.1 21.0 28.8 80.5 50 85 A P 0 0 46 0, 0.0 9,-0.6 0, 0.0 -1,-0.1 -0.222 360.0 360.0 -53.3 130.2 21.7 25.0 80.3 51 86 A V 0 0 64 7,-0.1 8,-0.1 -3,-0.1 46,-0.0 0.789 360.0 360.0-104.1 360.0 23.6 23.7 83.4 52 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 53 94 A P 0 0 126 0, 0.0 3,-0.3 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 154.8 32.7 18.4 72.7 54 95 A T > + 0 0 81 1,-0.3 3,-0.8 2,-0.1 2,-0.7 0.675 360.0 67.6 -68.8 -18.5 33.6 20.6 75.7 55 96 A I T 3 S+ 0 0 147 1,-0.2 -1,-0.3 5,-0.1 3,-0.1 -0.603 81.2 73.1-102.3 60.3 32.3 23.5 73.5 56 97 A D T 3 S+ 0 0 125 -2,-0.7 2,-0.7 -3,-0.3 -1,-0.2 0.054 70.8 103.1-147.2 -9.0 28.6 22.1 73.7 57 98 A V X - 0 0 75 -3,-0.8 3,-1.2 1,-0.2 4,-0.5 -0.819 64.1-156.0 -85.4 108.4 28.4 23.4 77.3 58 99 A V T >> S+ 0 0 70 -2,-0.7 3,-1.4 1,-0.2 4,-0.7 0.835 89.7 63.6 -57.5 -37.6 26.3 26.6 77.0 59 100 A M H 3> S+ 0 0 14 -9,-0.6 4,-2.3 1,-0.3 3,-0.4 0.741 90.3 68.3 -60.3 -25.1 27.8 28.1 80.3 60 101 A T H <> S+ 0 0 62 -3,-1.2 4,-2.6 1,-0.2 -1,-0.3 0.846 91.6 59.7 -64.3 -31.0 31.2 28.1 78.5 61 102 A Q H <4 S+ 0 0 66 -3,-1.4 4,-0.5 -4,-0.5 -1,-0.2 0.874 108.2 45.2 -64.8 -31.9 29.8 30.8 76.3 62 123 A V H >< S+ 0 0 22 -4,-0.7 3,-0.9 -3,-0.4 6,-0.5 0.948 114.0 48.7 -72.4 -49.7 29.4 32.9 79.5 63 124 A G H 3< S+ 0 0 19 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.826 114.9 43.7 -57.2 -38.5 32.9 32.0 80.8 64 125 A V T 3< S+ 0 0 123 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.512 93.4 114.5 -87.5 -9.3 34.6 32.9 77.5 65 126 A S S <> S- 0 0 33 -3,-0.9 4,-1.8 -4,-0.5 5,-0.1 -0.173 76.5-122.2 -65.5 158.4 32.6 36.1 77.0 66 127 A V H > S+ 0 0 89 2,-0.2 4,-3.5 1,-0.2 5,-0.1 0.855 113.9 60.8 -62.6 -39.3 34.0 39.7 77.1 67 128 A V H 4 S+ 0 0 6 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.891 110.6 39.2 -57.4 -44.3 31.5 40.4 80.0 68 129 A N H 4 S+ 0 0 0 -6,-0.5 3,-0.5 2,-0.2 24,-0.2 0.828 117.0 50.9 -75.6 -33.9 33.2 37.7 82.1 69 130 A A H < S+ 0 0 54 -4,-1.8 -2,-0.2 1,-0.2 -3,-0.2 0.886 114.4 41.9 -68.0 -45.8 36.8 38.7 80.9 70 131 A L S < S+ 0 0 37 -4,-3.5 45,-2.7 -5,-0.1 2,-0.4 0.250 103.7 87.2 -90.0 12.0 36.4 42.5 81.7 71 132 A S E -D 114 0A 2 -3,-0.5 21,-0.3 43,-0.3 43,-0.3 -0.919 64.9-150.8-115.1 140.6 34.6 41.8 85.0 72 133 A T E S+ 0 0 27 41,-2.0 19,-2.5 -2,-0.4 2,-0.3 0.801 92.6 12.0 -71.3 -31.5 36.2 41.2 88.5 73 134 A R E -DE 113 90A 74 40,-0.9 40,-2.7 17,-0.2 2,-0.3 -0.992 62.8-175.1-148.8 145.0 33.1 39.1 89.3 74 135 A L E -DE 112 89A 2 15,-1.4 15,-2.5 -2,-0.3 2,-0.5 -0.991 6.8-164.7-142.3 132.3 30.2 37.5 87.4 75 136 A E E -DE 111 88A 31 36,-3.2 36,-2.5 -2,-0.3 2,-0.5 -0.978 1.8-170.1-122.5 116.5 27.3 35.6 88.9 76 137 A A E -DE 110 87A 0 11,-3.0 11,-3.1 -2,-0.5 2,-0.5 -0.939 5.1-172.3-109.0 121.6 25.0 33.5 86.7 77 138 A T E -DE 109 86A 16 32,-2.9 32,-2.0 -2,-0.5 2,-0.4 -0.969 5.7-166.2-120.9 114.7 21.8 32.2 88.4 78 139 A V E -DE 108 85A 1 7,-2.3 7,-3.3 -2,-0.5 2,-0.7 -0.856 17.9-162.7-109.2 131.4 19.7 29.7 86.5 79 140 A L E +DE 107 84A 36 28,-3.3 28,-2.5 -2,-0.4 2,-0.3 -0.959 47.7 127.2-108.1 104.3 16.2 28.6 87.3 80 141 A R E > + E 0 83A 19 3,-2.5 3,-1.7 -2,-0.7 -32,-0.1 -0.951 53.7 14.5-161.1 149.0 16.0 25.4 85.2 81 142 A D T 3 S- 0 0 114 -2,-0.3 3,-0.1 1,-0.3 23,-0.1 0.726 127.9 -53.1 54.0 34.3 15.1 21.7 85.5 82 143 A G T 3 S+ 0 0 33 23,-0.3 21,-2.1 1,-0.2 2,-0.3 0.358 121.0 82.8 88.0 -3.5 13.3 22.1 88.9 83 144 A Y E < S-EF 80 102A 81 -3,-1.7 -3,-2.5 19,-0.3 2,-0.5 -0.891 74.4-121.3-132.3 162.5 16.2 23.8 90.6 84 145 A E E -E 79 0A 67 17,-2.2 16,-3.3 -2,-0.3 2,-0.4 -0.868 37.0-161.2 -95.9 130.4 17.9 27.1 91.2 85 146 A W E -EF 78 99A 34 -7,-3.3 -7,-2.3 -2,-0.5 2,-0.5 -0.943 9.3-154.9-120.8 141.8 21.6 26.9 90.0 86 147 A F E +EF 77 98A 53 12,-2.7 12,-2.5 -2,-0.4 2,-0.5 -0.966 13.7 174.2-121.6 119.9 24.6 29.2 90.8 87 148 A Q E -E 76 0A 19 -11,-3.1 -11,-3.0 -2,-0.5 2,-0.3 -0.948 16.2-178.6-123.3 102.6 27.6 29.5 88.5 88 149 A Y E -E 75 0A 80 -2,-0.5 7,-2.6 8,-0.4 2,-0.4 -0.758 13.4-156.5-104.5 151.8 29.9 32.2 89.9 89 150 A Y E -EG 74 94A 8 -15,-2.5 -15,-1.4 -2,-0.3 2,-0.5 -0.982 3.7-157.8-126.9 138.2 33.2 33.5 88.4 90 151 A D E > S-EG 73 93A 107 3,-3.0 3,-1.2 -2,-0.4 -17,-0.2 -0.943 84.8 -23.0-121.7 100.9 36.0 35.1 90.4 91 152 A R T 3 S- 0 0 153 -19,-2.5 -19,-0.2 -2,-0.5 -1,-0.1 0.928 128.5 -49.9 57.1 52.1 38.1 37.2 88.0 92 153 A S T 3 S+ 0 0 48 -21,-0.3 -1,-0.3 -24,-0.2 -23,-0.1 0.024 116.8 118.9 76.7 -20.2 37.0 35.1 85.0 93 154 A V E < -G 90 0A 103 -3,-1.2 -3,-3.0 -25,-0.1 2,-0.2 -0.631 61.8-134.5 -77.4 114.3 37.9 31.9 87.0 94 155 A P E -G 89 0A 79 0, 0.0 -5,-0.3 0, 0.0 2,-0.1 -0.470 9.9-146.2 -75.9 141.2 34.7 29.7 87.5 95 156 A G - 0 0 44 -7,-2.6 2,-0.1 -2,-0.2 3,-0.0 -0.245 43.6 -70.6 -84.0 179.2 33.8 28.1 90.8 96 157 A K - 0 0 96 1,-0.1 2,-0.5 -2,-0.1 -8,-0.4 -0.369 58.4 -96.0 -71.6 153.0 32.0 24.7 91.0 97 158 A L - 0 0 71 -10,-0.1 2,-0.5 -3,-0.1 -10,-0.2 -0.633 41.4-151.8 -75.4 120.7 28.3 24.6 89.9 98 159 A K E -F 86 0A 49 -12,-2.5 -12,-2.7 -2,-0.5 2,-0.7 -0.830 4.0-150.1 -98.5 129.4 26.1 24.9 93.0 99 160 A Q E +F 85 0A 110 -2,-0.5 -14,-0.2 -14,-0.2 3,-0.1 -0.891 24.2 179.6 -98.6 113.6 22.6 23.4 93.1 100 161 A G E - 0 0 28 -16,-3.3 -1,-0.1 -2,-0.7 -15,-0.0 0.211 36.3 -32.7 -89.7-147.8 20.2 25.4 95.3 101 162 A G E - 0 0 47 1,-0.1 -17,-2.2 -18,-0.1 -1,-0.3 -0.148 68.1 -87.1 -71.1 167.4 16.6 25.0 96.2 102 163 A E E +F 83 0A 167 -19,-0.2 -19,-0.3 -3,-0.1 2,-0.3 -0.386 46.9 168.6 -74.2 149.5 13.7 23.6 94.2 103 164 A T - 0 0 31 -21,-2.1 -21,-0.2 -2,-0.1 -23,-0.1 -0.969 37.8-151.4-161.2 144.1 11.6 25.8 91.8 104 165 A K S S+ 0 0 165 -2,-0.3 -23,-0.1 -23,-0.1 -21,-0.1 0.617 75.9 98.6 -91.3 -13.4 8.9 25.3 89.1 105 166 A E - 0 0 136 -23,-0.1 2,-0.3 -25,-0.1 -23,-0.3 -0.264 59.9-151.4 -73.6 155.4 10.2 28.6 87.5 106 167 A T + 0 0 68 -61,-0.2 2,-0.2 -60,-0.1 -26,-0.2 -0.939 36.6 97.8-125.7 147.6 12.6 29.0 84.5 107 168 A G E - D 0 79A 2 -28,-2.5 -28,-3.3 -2,-0.3 2,-0.4 -0.850 52.1-102.2 155.9 170.9 15.0 31.8 83.8 108 169 A T E -CD 44 78A 10 -64,-0.9 -64,-2.5 -2,-0.2 2,-0.4 -0.984 15.8-171.9-129.0 133.4 18.4 33.5 83.8 109 170 A T E -CD 43 77A 24 -32,-2.0 -32,-2.9 -2,-0.4 2,-0.4 -0.990 8.4-173.0-118.1 128.5 20.0 36.2 86.1 110 171 A I E -CD 42 76A 15 -68,-1.7 -68,-2.7 -2,-0.4 2,-0.4 -1.000 4.1-179.1-120.8 123.5 23.4 37.5 85.0 111 172 A R E +CD 41 75A 56 -36,-2.5 -36,-3.2 -2,-0.4 2,-0.4 -0.997 6.4 179.4-126.2 124.5 25.1 39.9 87.5 112 173 A F E -CD 40 74A 0 -72,-2.0 -72,-2.1 -2,-0.4 2,-0.7 -0.990 26.2-150.8-135.3 141.9 28.5 41.4 86.6 113 174 A W E -CD 39 73A 42 -40,-2.7 -41,-2.0 -2,-0.4 -40,-0.9 -0.911 27.8-138.2-107.5 95.5 31.0 43.8 88.3 114 175 A A E - D 0 71A 6 -2,-0.7 -43,-0.3 -76,-0.6 -46,-0.1 -0.348 33.0 -98.9 -56.9 133.3 32.9 45.6 85.5 115 176 A D >> - 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